(3R)-3-[2-(5-methyl-1H-indol-3-yl)ethylamino]-1-(3-nitrophenyl)pyrrolidine-2,5-dione

C21H20N4O4 — CID 124542493

IUPAC(3R)-3-[2-(5-methyl-1H-indol-3-yl)ethylamino]-1-(3-nitrophenyl)pyrrolidine-2,5-dione
SMILESCc1ccc2[nH]cc(CCN[C@@H]3CC(=O)N(c4cccc([N+](=O)[O-])c4)C3=O)c2c1
InChIInChI=1S/C21H20N4O4/c1-13-5-6-18-17(9-13)14(12-23-18)7-8-22-19-11-20(26)24(21(19)27)15-3-2-4-16(10-15)25(28)29/h2-6,9-10,12,19,22-23H,7-8,11H2,1H3/t19-/m1/s1
InChIKeyFOYGEQITFDUTSM-LJQANCHMSA-N
MW392.42 g/mol
LogP2.85
Rot. Bonds6

About (3R)-3-[2-(5-methyl-1H-indol-3-yl)ethylamino]-1-(3-nitrophenyl)pyrrolidine-2,5-dione

(3R)-3-[2-(5-methyl-1H-indol-3-yl)ethylamino]-1-(3-nitrophenyl)pyrrolidine-2,5-dione (PubChem CID 124542493) has the molecular formula C21H20N4O4 and a molecular weight of 392.42 g/mol. Its IUPAC name is (3R)-3-[2-(5-methyl-1H-indol-3-yl)ethylamino]-1-(3-nitrophenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3R)-3-[2-(5-methyl-1H-indol-3-yl)ethylamino]-1-(3-nitrophenyl)pyrrolidine-2,5-dione
PubChem CID124542493
Molecular FormulaC21H20N4O4
Molecular Weight392.42 g/mol
Exact Mass392.15
IUPAC Name(3R)-3-[2-(5-methyl-1H-indol-3-yl)ethylamino]-1-(3-nitrophenyl)pyrrolidine-2,5-dione
SMILESCc1ccc2[nH]cc(CCN[C@@H]3CC(=O)N(c4cccc([N+](=O)[O-])c4)C3=O)c2c1
InChIInChI=1S/C21H20N4O4/c1-13-5-6-18-17(9-13)14(12-23-18)7-8-22-19-11-20(26)24(21(19)27)15-3-2-4-16(10-15)25(28)29/h2-6,9-10,12,19,22-23H,7-8,11H2,1H3/t19-/m1/s1
InChIKeyFOYGEQITFDUTSM-LJQANCHMSA-N
XLogP2.85
TPSA108.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-(3-methoxyphenyl)-3-[2-(5-methyl-1H-indol-3-yl)ethylamino]pyrrolidine-2,5-dione
CID 4874263
(3S)-1-(4-bromophenyl)-3-[2-(5-methyl-1H-indol-3-yl)ethylamino]pyrrolidine-2,5-dione
CID 40818428
(3R)-3-[2-(5-chloro-1H-indol-3-yl)ethylamino]-1-(3-methoxyphenyl)pyrrolidine-2,5-dione
CID 40520421
(3S)-1-(2-ethoxyphenyl)-3-[2-(5-methyl-1H-indol-3-yl)ethylamino]pyrrolidine-2,5-dione
CID 27904241
3-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-1-(3-methoxyphenyl)pyrrolidine-2,5-dione;oxalic acid
CID 90485752
3-[2-(1H-indol-3-yl)ethylamino]-1-(2-nitrophenyl)pyrrolidine-2,5-dione
CID 17067490
(3S)-1-(2-chloro-4-methylphenyl)-3-[2-(1H-indol-3-yl)ethylamino]pyrrolidine-2,5-dione
CID 9350243
1-(4-fluorophenyl)-3-[2-(5-methoxy-1H-indol-3-yl)ethylamino]pyrrolidine-2,5-dione
CID 4874251
(3R)-1-(4-fluorophenyl)-3-[2-(5-methoxy-1H-indol-3-yl)ethylamino]pyrrolidine-2,5-dione
CID 7335759
(3R)-1-(3,5-dichlorophenyl)-3-[2-(1H-indol-3-yl)ethylamino]pyrrolidine-2,5-dione
CID 7647709
(3R)-1-(3-chloro-4-fluorophenyl)-3-[2-(1H-indol-3-yl)ethylamino]pyrrolidine-2,5-dione
CID 7357869
3-[2-(5-chloro-1H-indol-3-yl)ethylamino]-1-naphthalen-1-ylpyrrolidine-2,5-dione
CID 4874274

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-(5-methyl-1H-indol-3-yl)ethylamino]-1-(3-nitrophenyl)pyrrolidine-2,5-dione?
The IUPAC name of (3R)-3-[2-(5-methyl-1H-indol-3-yl)ethylamino]-1-(3-nitrophenyl)pyrrolidine-2,5-dione (CID 124542493) is (3R)-3-[2-(5-methyl-1H-indol-3-yl)ethylamino]-1-(3-nitrophenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3R)-3-[2-(5-methyl-1H-indol-3-yl)ethylamino]-1-(3-nitrophenyl)pyrrolidine-2,5-dione?
The canonical SMILES for (3R)-3-[2-(5-methyl-1H-indol-3-yl)ethylamino]-1-(3-nitrophenyl)pyrrolidine-2,5-dione is Cc1ccc2[nH]cc(CCN[C@@H]3CC(=O)N(c4cccc([N+](=O)[O-])c4)C3=O)c2c1.
What is the InChIKey of (3R)-3-[2-(5-methyl-1H-indol-3-yl)ethylamino]-1-(3-nitrophenyl)pyrrolidine-2,5-dione?
The InChIKey is FOYGEQITFDUTSM-LJQANCHMSA-N. The full InChI is InChI=1S/C21H20N4O4/c1-13-5-6-18-17(9-13)14(12-23-18)7-8-22-19-11-20(26)24(21(19)27)15-3-2-4-16(10-15)25(28)29/h2-6,9-10,12,19,22-23H,7-8,11H2,1H3/t19-/m1/s1.
What are the key properties of (3R)-3-[2-(5-methyl-1H-indol-3-yl)ethylamino]-1-(3-nitrophenyl)pyrrolidine-2,5-dione?
(3R)-3-[2-(5-methyl-1H-indol-3-yl)ethylamino]-1-(3-nitrophenyl)pyrrolidine-2,5-dione has a molecular weight of 392.42 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[2-(5-methyl-1H-indol-3-yl)ethylamino]-1-(3-nitrophenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 124542493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).